General Information of the Compound
Compound ID
CP0471718
Compound Name
(1R,4aR,5S,6R,8aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2E)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydronaphthalene-6,2'-oxirane]-2-one
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Structure
Formula
C32H56O6Si2
Molecular Weight
592.966
Canonical SMILES
CC(C)(C)[Si](C)(C)OC[C@@]1(C)[C@H]2CC[C@]3(CO3)[C@@H](C\C=C3/[C@@H](COC3=O)O[Si](C)(C)C(C)(C)C)[C@]2(C)CCC1=O
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InChI
InChI=1S/C32H56O6Si2/c1-28(2,3)39(9,10)37-20-31(8)24-15-18-32(21-36-32)25(30(24,7)17-16-26(31)33)14-13-22-23(19-35-27(22)34)38-40(11,12)29(4,5)6/h13,23-25H,14-21H2,1-12H3/b22-13+/t23-,24+,25+,30-,31+,32+/m1/s1
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InChIKey
XSXSHQWMZJSEDQ-QRJNCORLSA-N
Physicochemical Property
logP
7.4426
Rotatable Bonds
7
Heavy Atom Count
40
Polar Areas
74.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
40

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 145955153
ChEMBL ID
CHEMBL4165560
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01503, Signal transducer and activator of transcription 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000192 AD-293 Homo sapiens (Human)  2
1
EC50 = 4400 nM
   TI
   LI
   LO
   TS
2
EC50 > 10000 nM
   TI
   LI
   LO
   TS
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS